4-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

C20H25F6N5O5S — CID 155844349

IUPAC4-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCc3ncc(CN4CCOCC4)n3CC2)n1
InChIInChI=1S/C16H23N5OS.2C2HF3O2/c1-3-19(13-16-17-2-10-23-16)4-5-21-14(11-18-15(1)21)12-20-6-8-22-9-7-20;2*3-2(4,5)1(6)7/h2,10-11H,1,3-9,12-13H2;2*(H,6,7)
InChIKeyFDCRUPZYLINLIF-UHFFFAOYSA-N
MW561.51 g/mol
LogP2.50
Rot. Bonds4

About 4-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

4-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155844349) has the molecular formula C20H25F6N5O5S and a molecular weight of 561.51 g/mol. Its IUPAC name is 4-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155844349
Molecular FormulaC20H25F6N5O5S
Molecular Weight561.51 g/mol
Exact Mass561.15
IUPAC Name4-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCc3ncc(CN4CCOCC4)n3CC2)n1
InChIInChI=1S/C16H23N5OS.2C2HF3O2/c1-3-19(13-16-17-2-10-23-16)4-5-21-14(11-18-15(1)21)12-20-6-8-22-9-7-20;2*3-2(4,5)1(6)7/h2,10-11H,1,3-9,12-13H2;2*(H,6,7)
InChIKeyFDCRUPZYLINLIF-UHFFFAOYSA-N
XLogP2.50
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.51
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 155844349) is 4-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCc3ncc(CN4CCOCC4)n3CC2)n1.
What is the InChIKey of 4-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FDCRUPZYLINLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS.2C2HF3O2/c1-3-19(13-16-17-2-10-23-16)4-5-21-14(11-18-15(1)21)12-20-6-8-22-9-7-20;2*3-2(4,5)1(6)7/h2,10-11H,1,3-9,12-13H2;2*(H,6,7).
What are the key properties of 4-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.51 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).